3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

C31H37N2O6S2- — CID 59088417

About 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (PubChem CID 59088417) has the molecular formula C31H37N2O6S2- and a molecular weight of 597.78 g/mol. Its IUPAC name is 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• PubChem CID: 59088417
• Molecular Formula: C31H37N2O6S2-
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.21
• IUPAC Name: 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)N(CCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C31H38N2O6S2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-40(34,35)36)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-41(37,38)39/h5-11,14-19H,12-13,20-23H2,1-4H3,(H-,34,35,36,37,38,39)/p-1
• InChIKey: KHGBOQSDNCMIDD-UHFFFAOYSA-M
• XLogP: 4.73
• TPSA: 120.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (CID 59088417) is 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)N(CCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The InChIKey is KHGBOQSDNCMIDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H38N2O6S2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-40(34,35)36)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-41(37,38)39/h5-11,14-19H,12-13,20-23H2,1-4H3,(H-,34,35,36,37,38,39)/p-1.

What are the key properties of 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 597.78 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59088417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).